dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate

C22H23N3O8 — CID 152774541

IUPACdimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(=O)Nc2ccccc2OCCO)=C(C)O)c1
InChIInChI=1S/C22H23N3O8/c1-13(27)19(20(28)23-16-6-4-5-7-18(16)33-11-10-26)25-24-17-12-14(21(29)31-2)8-9-15(17)22(30)32-3/h4-9,12,26-27H,10-11H2,1-3H3,(H,23,28)/b19-13?,25-24+
InChIKeyIPCRDXJFWDZDMN-ACLDLCKGSA-N
MW457.44 g/mol
LogP3.14
Rot. Bonds9

About dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate

dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate (PubChem CID 152774541) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
PubChem CID152774541
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Namedimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(=O)Nc2ccccc2OCCO)=C(C)O)c1
InChIInChI=1S/C22H23N3O8/c1-13(27)19(20(28)23-16-6-4-5-7-18(16)33-11-10-26)25-24-17-12-14(21(29)31-2)8-9-15(17)22(30)32-3/h4-9,12,26-27H,10-11H2,1-3H3,(H,23,28)/b19-13?,25-24+
InChIKeyIPCRDXJFWDZDMN-ACLDLCKGSA-N
XLogP3.14
TPSA156.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[[(Z)-[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-ylidene]amino]-methylamino]benzene-1,3-dicarboxylate
CID 88559378
(E)-3-hydroxy-2-phenyldiazenyl-N-(2-phenylmethoxyphenyl)but-2-enamide
CID 178130112
dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 149141514
dimethyl 5-[[1-[2-(2-hydroxyethoxy)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,3-dicarboxylate
CID 91416009
3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 147181871
2-[[3-hydroxy-1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]terephthalic acid
CID 152774671
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
N-[2-[2-(2-hydroxyethoxy)ethoxy]phenyl]acetamide
CID 61076230
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
3-hydroxy-2-[[2-(2-hydroxyethoxy)phenyl]diazenyl]-N-(2-methoxyphenyl)but-2-enamide;2-[2-[(2E)-2-[3-hydroxy-1-(2-methoxyanilino)-1-oxobutan-2-ylidene]hydrazinyl]phenoxy]ethyl prop-2-enoate;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 172966351
dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 99649639
methyl 3-methoxy-4-[2-oxo-2-(2-propoxyanilino)ethoxy]benzoate
CID 24571020

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate (CID 152774541) is dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(/N=N/C(C(=O)Nc2ccccc2OCCO)=C(C)O)c1.
What is the InChIKey of dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate?
The InChIKey is IPCRDXJFWDZDMN-ACLDLCKGSA-N. The full InChI is InChI=1S/C22H23N3O8/c1-13(27)19(20(28)23-16-6-4-5-7-18(16)33-11-10-26)25-24-17-12-14(21(29)31-2)8-9-15(17)22(30)32-3/h4-9,12,26-27H,10-11H2,1-3H3,(H,23,28)/b19-13?,25-24+.
What are the key properties of dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate has a molecular weight of 457.44 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 152774541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).